cyclo-C16H32

Comparison Kimball//PC-Gamess; stationary structure of Kimball used in 1st Gamess run

		                           Kimball                   PC-Gamess
		                           G21205*)       6-31G//kimb         6-31G(d) opt 
                ONE ELECTRON ENERGY =   -3272.4556     -3247.3318583115    -3194.5033494982    
                TWO ELECTRON ENERGY =    1435.7434      1413.0306897846     1386.5703331440     
           NUCLEAR REPULSION ENERGY =    1210.2826      1210.2826664024     1183.4092698631     
                                        ----------   ------------------  ------------------     
                       TOTAL ENERGY =    -626.42961     -624.0185021244     -624.5237464911     
									                                                              	 
 ELECTRON-ELECTRON POTENTIAL ENERGY =    1435.7434      1413.0306897846     1386.5703331440     
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -3898.8857     -3872.5549891609    -3818.7889748164     
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =    1210.2826      1210.2826664024     1183.4092698631     
                                        ----------   ------------------  ------------------     
             TOTAL POTENTIAL ENERGY =   -1252.8597     -1249.2416329739    -1248.8093718093     
               TOTAL KINETIC ENERGY =     626.43007      625.2231308495      624.2856253182     
                 VIRIAL RATIO (V/T) =       1.9999993      1.9980732819        2.0003814299   

*) Comment: The parameter set G21205 for Kimball has been optimized using small molecules
   computed with G2/G3 combo of Gaussian98. It has correlation energy corrections, that the 
   two Gamess computations don't have.